1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

C80H62N4S4 — CID 176876536

IUPAC1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
SMILESCCc1c(N(c2ccccc2)c2cc(N(c3ccccc3)c3sc4ccccc4c3CC)c3ccc4c(N(c5ccccc5)c5sc6ccccc6c5CC)cc(N(c5ccccc5)c5sc6ccccc6c5CC)c5ccc2c3c54)sc2ccccc12
InChIInChI=1S/C80H62N4S4/c1-5-55-59-37-21-25-41-71(59)85-77(55)81(51-29-13-9-14-30-51)67-49-68(82(52-31-15-10-16-32-52)78-56(6-2)60-38-22-26-42-72(60)86-78)64-47-48-66-70(84(54-35-19-12-20-36-54)80-58(8-4)62-40-24-28-44-74(62)88-80)50-69(65-46-45-63(67)75(64)76(65)66)83(53-33-17-11-18-34-53)79-57(7-3)61-39-23-27-43-73(61)87-79/h9-50H,5-8H2,1-4H3
InChIKeyCJGIZKVBGYJXRS-UHFFFAOYSA-N
MW1207.67 g/mol
LogP25.57
Rot. Bonds16

About 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (PubChem CID 176876536) has the molecular formula C80H62N4S4 and a molecular weight of 1207.67 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
PubChem CID176876536
Molecular FormulaC80H62N4S4
Molecular Weight1207.67 g/mol
Exact Mass1206.39
IUPAC Name1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
SMILESCCc1c(N(c2ccccc2)c2cc(N(c3ccccc3)c3sc4ccccc4c3CC)c3ccc4c(N(c5ccccc5)c5sc6ccccc6c5CC)cc(N(c5ccccc5)c5sc6ccccc6c5CC)c5ccc2c3c54)sc2ccccc12
InChIInChI=1S/C80H62N4S4/c1-5-55-59-37-21-25-41-71(59)85-77(55)81(51-29-13-9-14-30-51)67-49-68(82(52-31-15-10-16-32-52)78-56(6-2)60-38-22-26-42-72(60)86-78)64-47-48-66-70(84(54-35-19-12-20-36-54)80-58(8-4)62-40-24-28-44-74(62)88-80)50-69(65-46-45-63(67)75(64)76(65)66)83(53-33-17-11-18-34-53)79-57(7-3)61-39-23-27-43-73(61)87-79/h9-50H,5-8H2,1-4H3
InChIKeyCJGIZKVBGYJXRS-UHFFFAOYSA-N
XLogP25.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.67
LogP ≤ 525.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine with MolForge

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Related Compounds

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CID 59309126
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
1-N,3-N,6-N,8-N-tetrakis(2-ethyl-3-pyridinyl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176881349
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
1-N,3-N,6-N,8-N-tetrakis(4-ethyl-1,3-oxazol-5-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876637
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
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CID 118186818
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 167182762
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
2-N,9-N-di(dibenzothiophen-4-yl)-4-ethyl-14,14-dimethyl-2-N,9-N-diphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 130195322
1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876604

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (CID 176876536) is 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is CCc1c(N(c2ccccc2)c2cc(N(c3ccccc3)c3sc4ccccc4c3CC)c3ccc4c(N(c5ccccc5)c5sc6ccccc6c5CC)cc(N(c5ccccc5)c5sc6ccccc6c5CC)c5ccc2c3c54)sc2ccccc12.
What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
The InChIKey is CJGIZKVBGYJXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62N4S4/c1-5-55-59-37-21-25-41-71(59)85-77(55)81(51-29-13-9-14-30-51)67-49-68(82(52-31-15-10-16-32-52)78-56(6-2)60-38-22-26-42-72(60)86-78)64-47-48-66-70(84(54-35-19-12-20-36-54)80-58(8-4)62-40-24-28-44-74(62)88-80)50-69(65-46-45-63(67)75(64)76(65)66)83(53-33-17-11-18-34-53)79-57(7-3)61-39-23-27-43-73(61)87-79/h9-50H,5-8H2,1-4H3.
What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?
1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine has a molecular weight of 1207.67 g/mol, XLogP of 25.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,6-N,8-N-tetrakis(3-ethyl-1-benzothiophen-2-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).